2-(5-amino-2-methylphenyl)sulfinylacetonitrile

C9H10N2OS — CID 81190853

IUPAC2-(5-amino-2-methylphenyl)sulfinylacetonitrile
SMILESCc1ccc(N)cc1S(=O)CC#N
InChIInChI=1S/C9H10N2OS/c1-7-2-3-8(11)6-9(7)13(12)5-4-10/h2-3,6H,5,11H2,1H3
InChIKeyNLXLKZUOSNANFC-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.21
Rot. Bonds2

About 2-(5-amino-2-methylphenyl)sulfinylacetonitrile

2-(5-amino-2-methylphenyl)sulfinylacetonitrile (PubChem CID 81190853) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)sulfinylacetonitrile.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)sulfinylacetonitrile
PubChem CID81190853
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-(5-amino-2-methylphenyl)sulfinylacetonitrile
SMILESCc1ccc(N)cc1S(=O)CC#N
InChIInChI=1S/C9H10N2OS/c1-7-2-3-8(11)6-9(7)13(12)5-4-10/h2-3,6H,5,11H2,1H3
InChIKeyNLXLKZUOSNANFC-UHFFFAOYSA-N
XLogP1.21
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-methylsulfinylaniline
CID 79006286
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
3-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-methyl-3-(2-methylpentylsulfinyl)aniline
CID 81191193
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
CID 81183097
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
2-[(5-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81190861

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)sulfinylacetonitrile?
The IUPAC name of 2-(5-amino-2-methylphenyl)sulfinylacetonitrile (CID 81190853) is 2-(5-amino-2-methylphenyl)sulfinylacetonitrile.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)sulfinylacetonitrile?
The canonical SMILES for 2-(5-amino-2-methylphenyl)sulfinylacetonitrile is Cc1ccc(N)cc1S(=O)CC#N.
What is the InChIKey of 2-(5-amino-2-methylphenyl)sulfinylacetonitrile?
The InChIKey is NLXLKZUOSNANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-7-2-3-8(11)6-9(7)13(12)5-4-10/h2-3,6H,5,11H2,1H3.
What are the key properties of 2-(5-amino-2-methylphenyl)sulfinylacetonitrile?
2-(5-amino-2-methylphenyl)sulfinylacetonitrile has a molecular weight of 194.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)sulfinylacetonitrile is sourced from PubChem (CID 81190853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).